Chimica | CATALYTIC PROCESS MODELLING

cod. 0522300050

CATALYTIC PROCESS MODELLING

	0522300050
	DEPARTMENT OF CHEMISTRY AND BIOLOGY "ADOLFO ZAMBELLI"
	EQF7
	CHEMISTRY
	2018/2019

CURRICULUM SUSTAINABLE CHEMISTRY

	YEAR OF COURSE 2
	YEAR OF DIDACTIC SYSTEM 2016
	SECONDO SEMESTRE

TEACHING UNITS

	SSD	CFU	HOURS	ACTIVITY	TYPE OF ACTIVITY
	CHIM/04	6	48	LESSONS	SUPPLEMENTARY COMPULSORY SUBJECTS

	Objectives
	KNOWLEDGE AND UNDERSTANDING. FOR THE BIOLOGY STUDENTS, THE AIM IS TO PROVIDE THE BASIC UNDERSTANDING TO APPROACH FROM A THEORETICAL POINT OF VIEW THE STUDY OF THE REACTION MECHANISMS INVOLVING MACROMOLECULES. FOR THE CHEMISTRY STUDENTS THE AIM OF THE COURSE IS TO PROVIDE THE ADVANCED UNDERSTANDING FOR THE CHARACTERIZATION AT MOLECULAR LEVEL OF INDUSTRIALLY OF INTEREST REACTION MECHANISMS. THE RATIONALIZATION OF THE MAIN EFFECTS (STERIC AND ELECTRONIC) ON THE CATALYSTS PERFORMANCE ALLOWS TO KNOW THE RELATIONSHIP BETWEEN STRUCTURE AND BEHAVIOR OF THE CATALYSTS AND TO DESIGN NEW CATALYSTS WITH DESIRED PERFORMANCE. THE MAIN INSTRUMENT WILL BE THE COMPUTATIONAL CHEMISTRY. APPLYING KNOWLEDGE AND UNDERSTANDING THE STUDENTS WILL APPLY THE ACQUIRED KNOWLEDGE TO STUDY THE REACTION MECHANISMS, REACTION PROFILES, INTERMEDIATES AND TRANSITION STATES, AND SELECTIVITY IN HOMOGENEOUS OR HETEROGENEOUS CATALYTIC SYSTEMS. MAKING JUDGMENTS. THE STUDENT WILL BE ABLE TO CRITICALLY DISCUSS THE VALIDITY OF THE RESULTS OBTAINED IN DISCUSSIONS PROMOTED BY THE TEACHER COMMUNICATION SKILLS. THE COURSE WILL ENABLE STUDENTS TO ACQUIRE THE APPROPRIATE TERMINOLOGY TO DESCRIBE THE COMPUTATIONAL ANALYSIS OF THE CATALYTIC REACTIONS, ALSO BY READING PAPERS AND REVIEWS WILL BE INDICATED DURING THE COURSE

KNOWLEDGE AND UNDERSTANDING.
FOR THE BIOLOGY STUDENTS, THE AIM IS TO PROVIDE THE BASIC UNDERSTANDING TO APPROACH FROM A THEORETICAL POINT OF VIEW THE STUDY OF THE REACTION MECHANISMS INVOLVING MACROMOLECULES. FOR THE CHEMISTRY STUDENTS THE AIM OF THE COURSE IS TO PROVIDE THE ADVANCED UNDERSTANDING FOR THE CHARACTERIZATION AT MOLECULAR LEVEL OF INDUSTRIALLY OF INTEREST REACTION MECHANISMS. THE RATIONALIZATION OF THE MAIN EFFECTS (STERIC AND ELECTRONIC) ON THE CATALYSTS PERFORMANCE ALLOWS TO KNOW THE RELATIONSHIP BETWEEN STRUCTURE AND BEHAVIOR OF THE CATALYSTS AND TO DESIGN NEW CATALYSTS WITH DESIRED PERFORMANCE. THE MAIN INSTRUMENT WILL BE THE COMPUTATIONAL CHEMISTRY.
APPLYING KNOWLEDGE AND UNDERSTANDING
THE STUDENTS WILL APPLY THE ACQUIRED KNOWLEDGE TO STUDY THE REACTION MECHANISMS, REACTION PROFILES, INTERMEDIATES AND TRANSITION STATES, AND SELECTIVITY IN HOMOGENEOUS OR HETEROGENEOUS CATALYTIC SYSTEMS.
MAKING JUDGMENTS. THE STUDENT WILL BE ABLE TO CRITICALLY DISCUSS THE VALIDITY OF THE RESULTS OBTAINED IN DISCUSSIONS PROMOTED BY THE TEACHER
COMMUNICATION SKILLS. THE COURSE WILL ENABLE STUDENTS TO ACQUIRE THE APPROPRIATE TERMINOLOGY TO DESCRIBE THE COMPUTATIONAL ANALYSIS OF THE CATALYTIC REACTIONS, ALSO BY READING PAPERS AND REVIEWS WILL BE INDICATED DURING THE COURSE

	Prerequisites
	BASIC MATHS, CALCULUS, VECTOR PROPERTIES BASIC PHYSICS: MECHANICS, ELECTROSTATICS

	Contents
	THEORY 1.THERMODYNAMICS (FIRST AND SECOND LAW) 2.KINETICS 3.STATISTICAL MECHANICS 4. DFT SIMULATION

	Teaching Methods
	LECTURES AND TUTORIALS USING COMPUTER EQUIPPED CLASSROOM FOR A TOTAL OF 6 CFU

	Verification of learning
	ACHIEVEMENT OF THE TEACHING GOALS IS ASSESSED BY PASSING A FINAL EXAMINATION SCORED FROM A MINIMUM THRESHOLD OF 18 UP TO A MAXIMUM VALUE OF 30. THE EXAM CONSISTS OF AN ORAL DISCUSSION. THE ORAL EXAM CONSISTS OF QUESTIONS ABOUT THE THEORETICAL AND PRACTICAL CONTENTS OF THE COURSE, INCLUDING THE WORK DONE IN LABORATORY. IT IS FINALIZED TO ASSESS THE LEVEL OF KNOWLEDGE AND ABILITY OF UNDERSTANDING OF THE STUDENT. IN THIS OCCASION, THE CAPABILITY OF EXPOSITION AND AUTONOMOUS ORGANIZATION OF THE DISCUSSION USING A CORRECT TERMINOLOGY, WILL BE EVALUATED.

Verification of learning

ACHIEVEMENT OF THE TEACHING GOALS IS ASSESSED BY PASSING A FINAL EXAMINATION SCORED FROM A MINIMUM THRESHOLD OF 18 UP TO A MAXIMUM VALUE OF 30. THE EXAM CONSISTS OF AN ORAL DISCUSSION.
THE ORAL EXAM CONSISTS OF QUESTIONS ABOUT THE THEORETICAL AND PRACTICAL CONTENTS OF THE COURSE, INCLUDING THE WORK DONE IN LABORATORY. IT IS FINALIZED TO ASSESS THE LEVEL OF KNOWLEDGE AND ABILITY OF UNDERSTANDING OF THE STUDENT. IN THIS OCCASION, THE CAPABILITY OF EXPOSITION AND AUTONOMOUS ORGANIZATION OF THE DISCUSSION USING A CORRECT TERMINOLOGY, WILL BE EVALUATED.